(S)-methyl 2-((S)-2-((2R,3S)-3-((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4-((2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-7-((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)-2-methoxyacetamido)-3-(1-methyl-1H-indol-3-yl)propanoate

ID: ALA4172398

Chembl Id: CHEMBL4172398

PubChem CID: 145950323

Max Phase: Preclinical

Molecular Formula: C62H84N2O24

Molecular Weight: 1241.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](OC)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1

Standard InChI:  InChI=1S/C62H84N2O24/c1-25-39(84-44-20-40(52(68)27(3)80-44)85-43-19-38(65)51(67)26(2)79-43)18-32-15-31-16-35(58(77-9)60(74)63-36(61(75)78-10)17-33-24-64(8)37-14-12-11-13-34(33)37)57(56(72)49(31)55(71)48(32)50(25)66)88-46-22-41(53(69)29(5)82-46)86-45-21-42(54(70)28(4)81-45)87-47-23-62(7,76)59(73)30(6)83-47/h11-15,18,24,26-30,35-36,38,40-47,51-54,57-59,65-71,73,76H,16-17,19-23H2,1-10H3,(H,63,74)/t26-,27-,28-,29-,30-,35-,36+,38-,40-,41-,42-,43+,44+,45+,46+,47+,51-,52-,53-,54+,57+,58+,59-,62+/m1/s1

Standard InChI Key:  BBFYSCXNRBQOMY-KPGLSDNASA-N

Alternative Forms

1. Parent:

   

   ALA4172398

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1241.34

Molecular Weight (Monoisotopic): 1240.5414

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References

1. Mitra P, Eckenrode JM, Mandal A, Jha AK, Salem SM, Leggas M, Rohr J..  (2018)  Development of Mithramycin Analogues with Increased Selectivity toward ETS Transcription Factor Expressing Cancers.,  61  (17): [PMID:30114371] [10.1021/acs.jmedchem.8b01107]

Source

Source(1):

• Scientific Literature